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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
Ionic Crystal Structures02:42

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent – the...

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High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography
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Evolutionary crystal structure prediction as a tool in materials design.

Artem R Oganov1, Colin W Glass

  • 1Laboratory of Crystallography, Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 10, CH-8093 Zurich, Switzerland. Geology Department, Moscow State University, 119992 Moscow, Russia.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 23, 2011
PubMed
Summary

The USPEX evolutionary algorithm accurately predicts stable crystal structures for materials without experimental data. This computational method achieves nearly 100% success, discovering novel material compositions.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Crystallography

Background:

  • Predicting physical properties of solids relies on knowing their crystal structure.
  • Ab initio methods are powerful but require pre-existing structural information.

Purpose of the Study:

  • To introduce and demonstrate the USPEX evolutionary algorithm for predicting stable crystal structures.
  • To showcase its capability in discovering novel materials without experimental input.

Main Methods:

  • Utilizing the USPEX evolutionary algorithm for structure prediction.
  • Employing ab initio calculations to determine material stability.
  • Testing the algorithm on systems up to 128 atoms/cell.

Main Results:

  • USPEX demonstrated a nearly 100% success rate in predicting stable crystal structures.
  • The method successfully predicted previously unknown stable structures.
  • New materials with compositions Al(13)K and Al(12)C were explored.

Conclusions:

  • USPEX is a reliable tool for predicting crystal structures and discovering new materials.
  • The algorithm significantly advances materials science by removing the need for experimental data in initial structure determination.